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Bug #1895

TPI ignores PME mesh contribution

Added by Berk Hess over 4 years ago. Updated over 4 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
4.6, 5.0
Affected version:
Difficulty:
uncategorized
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Description

Since version 4.6 the PME code ignores the GMX_PME_CALC_POT flag and the PME mesh contribution to the test particle insertion energies is thereby ignored.
Note that we should add a TPI test set (with PME), since TPI is special in many respects and therefore easily gets broken.

Associated revisions

Revision aa0fd0f3 (diff)
Added by Berk Hess over 4 years ago

Fix TPI ignoring PME mesh contributions.

The GMX_PME_CALC_POT flag was ignored in the PME code, effectively
zeroing the PME mesh contribution to test particle insertion energies.

Fixes #1895.

Change-Id: Ieda2b4496c374cc02b3ad22aa512d8b6eaa35189

History

#1 Updated by Gerrit Code Review Bot over 4 years ago

Gerrit received a related patchset '1' for Issue #1895.
Uploader: Berk Hess ()
Change-Id: Ieda2b4496c374cc02b3ad22aa512d8b6eaa35189
Gerrit URL: https://gerrit.gromacs.org/5598

#2 Updated by Berk Hess over 4 years ago

  • Status changed from Fix uploaded to Resolved

#3 Updated by Mark Abraham over 4 years ago

  • Status changed from Resolved to Closed

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